Compound Detail
CHEMBL1224083
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O=C1C(O)=C(C2=C(C3=C(O)C(=O)c4ccccc4C3=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1224083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAPDKPXVZVCLPZ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
502.4
MW (Da)
4.14
ALogP
8
HBA
2
HBD
142.9
PSA (Ų)
0.53
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.89
EC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.89 | 4.57 | 13000.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of HIV1 integrase 3' strand transfer activity | 20685126 |
| Human immunodeficiency virus 1 | EC50 | = | 16000.0 | nM | 4.8 | Antiviral activity against HIV1 Rf infected in CEM cells assessed as inhibition ... | 20685126 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of HIV1 integrase 3' processing activity | 20685126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20685126 | 10.1016/j.bmc.2010.06.105 | Human immunodeficiency virus type 1 integrase | 2 |
| 20685126 | 10.1016/j.bmc.2010.06.105 | Human immunodeficiency virus 1 | 1 |
| 20685126 | 10.1016/j.bmc.2010.06.105 | CCRF-CEM | 1 |
| 21333535 | 10.1016/j.bmcl.2011.01.109 | Hepatitis B virus | 1 |
| 21333535 | 10.1016/j.bmcl.2011.01.109 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine